N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride

C19H25BrClNO2 — CID 17291995

IUPACN-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
SMILESCCOc1cc(CNC(C)c2ccccc2)cc(Br)c1OCC.Cl
InChIInChI=1S/C19H24BrNO2.ClH/c1-4-22-18-12-15(11-17(20)19(18)23-5-2)13-21-14(3)16-9-7-6-8-10-16;/h6-12,14,21H,4-5,13H2,1-3H3;1H
InChIKeyRSKXNPIJQPWDCW-UHFFFAOYSA-N
MW414.77 g/mol
LogP5.52
Rot. Bonds8

About N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride

N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride (PubChem CID 17291995) has the molecular formula C19H25BrClNO2 and a molecular weight of 414.77 g/mol. Its IUPAC name is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
PubChem CID17291995
Molecular FormulaC19H25BrClNO2
Molecular Weight414.77 g/mol
Exact Mass413.08
IUPAC NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
SMILESCCOc1cc(CNC(C)c2ccccc2)cc(Br)c1OCC.Cl
InChIInChI=1S/C19H24BrNO2.ClH/c1-4-22-18-12-15(11-17(20)19(18)23-5-2)13-21-14(3)16-9-7-6-8-10-16;/h6-12,14,21H,4-5,13H2,1-3H3;1H
InChIKeyRSKXNPIJQPWDCW-UHFFFAOYSA-N
XLogP5.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.77
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
(1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 29187023
(1S)-N-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994295
(1R)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994225
(1S)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994223
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156065
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211266
(1S)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29227157
(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 30620804
2-[2-bromo-6-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51994675
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 78894013

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride?
The IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride (CID 17291995) is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride is CCOc1cc(CNC(C)c2ccccc2)cc(Br)c1OCC.Cl.
What is the InChIKey of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride?
The InChIKey is RSKXNPIJQPWDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO2.ClH/c1-4-22-18-12-15(11-17(20)19(18)23-5-2)13-21-14(3)16-9-7-6-8-10-16;/h6-12,14,21H,4-5,13H2,1-3H3;1H.
What are the key properties of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride?
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride has a molecular weight of 414.77 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride is sourced from PubChem (CID 17291995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).